5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(naphthalen-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 544952
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCCc1c2c(ccc1)cccc2
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCCc1cccc2c1cccc2
• InChI: InChI=1S/C23H21N3O3/c1-16-9-10-19(14-25-16)28-15-20-13-22(26-29-20)23(27)24-12-11-18-7-4-6-17-5-2-3-8-21(17)18/h2-10,13-14H,11-12,15H2,1H3,(H,24,27)
• InChIKey: IZNPPDXWMSCKAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(naphthalen-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(naphthalen-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-[2-(1-naphthyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9923573
• LogD (pH = 7.4): 3.1976264
• Log P: 3.2010696
• 摩尔折射率: 110.3088 cm^3
• 极化性: 42.90561 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.11
• LOG S: -6.27
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7